4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C98H106N14O16S2 — CID 159647892

About 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 159647892) has the molecular formula C98H106N14O16S2 and a molecular weight of 1800.14 g/mol. Its IUPAC name is 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 159647892
• Molecular Formula: C98H106N14O16S2
• Molecular Weight: 1800.14 g/mol
• Exact Mass: 1798.74
• IUPAC Name: 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O.C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(c1ccc(C#N)cc1)C2=O.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(c1ccc(C#N)cc1)C2=O
• InChI: InChI=1S/2C25H29N3O5S.2C24H24N4O3/c2*1-17(20-6-5-19-9-14-33-22(19)15-20)27-12-10-25(11-13-27)23(29)28(24(30)26-25)16-18-3-7-21(8-4-18)34(2,31)32;2*1-16(19-5-4-18-8-13-31-21(18)14-19)27-11-9-24(10-12-27)22(29)28(23(30)26-24)20-6-2-17(15-25)3-7-20/h2*3-8,15,17H,9-14,16H2,1-2H3,(H,26,30);2*2-7,14,16H,8-13H2,1H3,(H,26,30)/t2*17-;2*16-/m1010/s1
• InChIKey: MREMIKPCHVRYDM-LUQIYNNYSA-N
• XLogP: 11.64
• TPSA: 363.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.14
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 159647892) is 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O.C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(c1ccc(C#N)cc1)C2=O.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O.C[C@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)NC(=O)N(c1ccc(C#N)cc1)C2=O.

What is the InChIKey of 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is MREMIKPCHVRYDM-LUQIYNNYSA-N. The full InChI is InChI=1S/2C25H29N3O5S.2C24H24N4O3/c2*1-17(20-6-5-19-9-14-33-22(19)15-20)27-12-10-25(11-13-27)23(29)28(24(30)26-25)16-18-3-7-21(8-4-18)34(2,31)32;2*1-16(19-5-4-18-8-13-31-21(18)14-19)27-11-9-24(10-12-27)22(29)28(23(30)26-24)20-6-2-17(15-25)3-7-20/h2*3-8,15,17H,9-14,16H2,1-2H3,(H,26,30);2*2-7,14,16H,8-13H2,1H3,(H,26,30)/t2*17-;2*16-/m1010/s1.

What are the key properties of 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 1800.14 g/mol, XLogP of 11.64, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 159647892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).